terbinafine_CONF4_gas

Title:	terbinafine_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433537
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H25N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
terbinafine_CONF4_gas
N	-3.294735	-0.938272	-0.734575
C	-3.452562	-0.116412	0.454108
C	-2.157765	0.420291	0.995014
C	-1.343437	1.294898	0.221515
C	-0.084366	1.698432	0.735271
C	3.937470	-0.859333	-0.300640
C	-2.368395	-2.046263	-0.564737
C	-1.733084	0.031277	2.236565
C	-1.731773	1.770106	-1.053312
C	-4.584422	-1.370481	-1.220082
C	0.325383	1.242090	2.007674
C	-0.488285	0.438413	2.750491
C	0.738642	2.548441	-0.036850
C	4.873710	-2.038103	-0.006617
C	4.218951	0.283266	0.683870
C	4.153310	-0.363697	-1.735741
C	-0.935367	-1.643110	-0.712624
C	-0.917557	2.600338	-1.773037
C	0.334129	2.993118	-1.263298
C	2.547798	-1.293418	-0.150540
C	0.037079	-2.004829	0.125156
C	1.395989	-1.629276	-0.036612
H	-3.958416	-0.675546	1.260631
H	-4.121890	0.711906	0.196157
H	-2.519828	-2.583336	0.387042
H	-2.589388	-2.770791	-1.355655
H	-2.355212	-0.632341	2.825466
H	-2.674030	1.451841	-1.475261
H	-4.471837	-1.908886	-2.161525
H	-5.217333	-0.502918	-1.414004
H	-5.127581	-2.024900	-0.519548
H	1.296290	1.539646	2.384598
H	-0.175295	0.097236	3.728379
H	1.699161	2.848936	0.364575
H	5.916028	-1.731556	-0.115272
H	4.690433	-2.865140	-0.692545
H	4.733746	-2.407429	1.009403
H	3.567031	1.134547	0.485811
H	4.056127	-0.033980	1.714100
H	5.254003	0.618561	0.590815
H	3.492384	0.473347	-1.961991
H	5.184819	-0.032235	-1.872350
H	3.951839	-1.154495	-2.458428
H	-0.698494	-1.036030	-1.579504
H	-1.234543	2.954818	-2.745155
H	0.971567	3.646694	-1.844169
H	-0.205487	-2.586284	1.010168

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C10	1.444235
N1	C7	1.454165
N1	C2	1.453730
C2	H24	1.095741
C2	C3	1.502374
C2	H23	1.104083
C3	C8	1.368625
C3	C4	1.423506
C4	C9	1.414854
C4	C5	1.418466
C5	C11	1.412498
C5	C13	1.412809
C6	C20	1.463608
C6	C16	1.533544
C6	C14	1.533784
C6	C15	1.534283
C7	C17	1.495985
C7	H25	1.103296
C7	H26	1.095139
C8	H27	1.083622
C8	C12	1.406913
C9	C18	1.367566
C9	H28	1.080362
C10	H29	1.090353
C10	H31	1.101832
C10	H30	1.091260
C11	H32	1.083177
C11	C12	1.363719
C12	H33	1.081956
C13	C19	1.365849
C13	H34	1.083529
C14	H35	1.091881
C14	H37	1.090086
C14	H36	1.089990
C15	H38	1.090370
C15	H40	1.091977
C15	H39	1.090197
C16	H42	1.092035
C16	H43	1.090059
C16	H41	1.090255
C17	H44	1.084498
C17	C21	1.333554
C18	H45	1.082197
C18	C19	1.407419
C19	H46	1.082081
C20	C22	1.205174
C21	C22	1.419100
C21	H47	1.086358

Total SCF energy

	Value	Units
Total Energy	-870.01965920	Eh
Nuclear Repulsion	1770.91233332	Eh
Electronic Energy	-2640.93199252	Eh
One Electron Energy	-4694.02480051	Eh
Two Electron Energy	2053.09280799	Eh
Potential Energy	-1735.93060492	Eh
Kinetic Energy	865.91094572	Eh
Virial Ratio	2.00474496
Dispersion correction	-0.025471495	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.13404	-9.32692	-0.19289
y	-7.23879	7.10940	-0.12939
z	-4.11877	4.10964	-0.00913
μ [Debye]			0.59082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.0196592	Eh
Final Single Point Energy	-870.0451307
Nuclear Repulsion	1770.91233332	Eh
Dispersion correction	-0.025471495	Eh

Report data

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